GENERAL INFO

Title: 000056510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1134.58310692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 3.7573 -2.6586 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9236 -148.4366 -154.3693 -1.6109 -1.1591 4.4680

JOB |

Energies

Energy Value Units
SCF Done: -1134.58310286 Eh
Zero-point correction 0.463101 Eh
Thermal correction to Energy 0.489545 Eh
Thermal correction to Enthalpy 0.490489 Eh
Thermal correction to Gibbs Free Energy 0.401682 Eh
Sum of electronic and zero-point Energies -1134.120001 Eh
Sum of electronic and thermal Energies -1134.093558 Eh
Sum of electronic and thermal Enthalpies -1134.092614 Eh
Sum of electronic and thermal Free Energies -1134.181421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6407 -3.7723 -2.6025 4.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8852 -149.3793 -154.3500 -1.3291 1.6035 -4.8137

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